MMsINC Database Search


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MMsINC code: MMs02690143

Type: Ionized
Formula: C₁₃H₂₃N₄O₂S+

SMILES:

S(=O)(=O)(NC(C)C)c1cccnc1N1CC[NH+](CC1)C

InChI:

InChI=1/C13H22N4O2S/c1-11(2)15-20(18,19)12-5-4-6-14-13(12)17-9-7-16(3)8-10-17/h4-6,11,15H,7-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9948 kcal/mol

Physical Properties
Molecular Weight: 299.419 g/mol	logS: -0.88015	SlogP: -0.897	Reactive groups: 0

Topological Properties
Globularity: 0.208573	Sterimol/B1: 2.37129	Sterimol/B2: 3.63145	Sterimol/B3: 4.23463
Sterimol/B4: 8.72813	Sterimol/L: 12.4895

Surface and Volume Properties
Accessible surface: 506.191	Positive charged surface: 392.386	Negative charged surface: 113.804	Volume: 289.625
Hydrophobic surface: 354.557	Hydrophilic surface: 151.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02690142
PUBCHEM-ZINC00481370